1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone

C30H35BF2O4 — CID 3092058

IUPAC1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone
SMILESCCCCOc1ccc(C=CC2=CC(OB(F)F)=C(C(C)=O)C(c3ccc(OCCCC)cc3)C2)cc1
InChIInChI=1S/C30H35BF2O4/c1-4-6-18-35-26-14-10-23(11-15-26)8-9-24-20-28(30(22(3)34)29(21-24)37-31(32)33)25-12-16-27(17-13-25)36-19-7-5-2/h8-17,21,28H,4-7,18-20H2,1-3H3
InChIKeyQPWVDTWPGACHDT-UHFFFAOYSA-N
MW508.41 g/mol
LogP7.96
Rot. Bonds14

About 1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone

1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 3092058) has the molecular formula C30H35BF2O4 and a molecular weight of 508.41 g/mol. Its IUPAC name is 1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone
PubChem CID3092058
Molecular FormulaC30H35BF2O4
Molecular Weight508.41 g/mol
Exact Mass508.26
IUPAC Name1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone
SMILESCCCCOc1ccc(C=CC2=CC(OB(F)F)=C(C(C)=O)C(c3ccc(OCCCC)cc3)C2)cc1
InChIInChI=1S/C30H35BF2O4/c1-4-6-18-35-26-14-10-23(11-15-26)8-9-24-20-28(30(22(3)34)29(21-24)37-31(32)33)25-12-16-27(17-13-25)36-19-7-5-2/h8-17,21,28H,4-7,18-20H2,1-3H3
InChIKeyQPWVDTWPGACHDT-UHFFFAOYSA-N
XLogP7.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one
CID 28796230
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
3-(4-butoxyphenyl)-1-(1-difluoroboranyloxynaphthalen-2-yl)prop-2-en-1-one
CID 4247497
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
CID 89401045
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone (CID 3092058) is 1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone is CCCCOc1ccc(C=CC2=CC(OB(F)F)=C(C(C)=O)C(c3ccc(OCCCC)cc3)C2)cc1.
What is the InChIKey of 1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is QPWVDTWPGACHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BF2O4/c1-4-6-18-35-26-14-10-23(11-15-26)8-9-24-20-28(30(22(3)34)29(21-24)37-31(32)33)25-12-16-27(17-13-25)36-19-7-5-2/h8-17,21,28H,4-7,18-20H2,1-3H3.
What are the key properties of 1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone?
1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 508.41 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 3092058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).